A study on structural and electronic properties of Ag and Sb-doped in Ba-site of YBa2Cu3O7-δ superconductor via computational method / Siti Fatimah Saipuddin

The structural and electronic properties of YBa2Cu3O7-δ superconductors doped with Ag and Sb have been predicted theoretically. The Ag ionic radius of 126 pm matches the Ba atom, which is 134 pm, promoting electrical conductivity. When an Sb atom with a lower ionic radius of 76 pm is doped into the...

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Main Author:	Saipuddin, Siti Fatimah
Format:	Thesis
Language:	English
Published:	2022
Subjects:	Indexes (General)
Online Access:	https://ir.uitm.edu.my/id/eprint/68144/2/68144.pdf
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id	my-uitm-ir.68144
record_format	uketd_dc
spelling	my-uitm-ir.681442023-07-21T03:18:50Z A study on structural and electronic properties of Ag and Sb-doped in Ba-site of YBa2Cu3O7-δ superconductor via computational method / Siti Fatimah Saipuddin 2022 Saipuddin, Siti Fatimah Indexes (General) The structural and electronic properties of YBa2Cu3O7-δ superconductors doped with Ag and Sb have been predicted theoretically. The Ag ionic radius of 126 pm matches the Ba atom, which is 134 pm, promoting electrical conductivity. When an Sb atom with a lower ionic radius of 76 pm is doped into the Ba-site of YBa2Cu3O7-δ, it undergoes structural modifications. To further understand its interatomic behaviour, the structural and electronic properties of both elements doped at the Ba-site of YBa2Cu3O7-δ were computationally analysed, over a wide range of dopant percentages. Focuses were made at x = ±0.200, where Ag dopant enhanced electrical conductivity, and Sb dopant provided structural alterations from prior experiments. The CASTEP computer code was applied employing various exchange-correlation functionals such as Local Density Approximation and Generalized Gradient Approximation on standard DFT (LDA CA-PZ, GGA-PBE, GGA-PBEsol, and GGA-WC) with the VCA technique and 2x2x1 supercell Hubbard U correction method, DFT+U (LDA CA-PZ+U, GGA-PBE+U, GGA-PBEsol+U, and GGA-WC+U) with U = 10.0 eV. Based on the computational calculation, the GGA-PBEsol and GGA-PBEsol+U give the best-validated results as compared to the referred experimental and theoretical studies. The lattice parameters of all samples differ by less than 5% from the previous experimental investigation. 2022 Thesis https://ir.uitm.edu.my/id/eprint/68144/ https://ir.uitm.edu.my/id/eprint/68144/2/68144.pdf text en public phd doctoral Universiti Teknologi MARA (UiTM) Faculty of Applied Sciences Hashim@lsmail, Azhan
institution	Universiti Teknologi MARA
collection	UiTM Institutional Repository
language	English
advisor	Hashim@lsmail, Azhan
topic	Indexes (General)
spellingShingle	Indexes (General) Saipuddin, Siti Fatimah A study on structural and electronic properties of Ag and Sb-doped in Ba-site of YBa2Cu3O7-δ superconductor via computational method / Siti Fatimah Saipuddin
description	The structural and electronic properties of YBa2Cu3O7-δ superconductors doped with Ag and Sb have been predicted theoretically. The Ag ionic radius of 126 pm matches the Ba atom, which is 134 pm, promoting electrical conductivity. When an Sb atom with a lower ionic radius of 76 pm is doped into the Ba-site of YBa2Cu3O7-δ, it undergoes structural modifications. To further understand its interatomic behaviour, the structural and electronic properties of both elements doped at the Ba-site of YBa2Cu3O7-δ were computationally analysed, over a wide range of dopant percentages. Focuses were made at x = ±0.200, where Ag dopant enhanced electrical conductivity, and Sb dopant provided structural alterations from prior experiments. The CASTEP computer code was applied employing various exchange-correlation functionals such as Local Density Approximation and Generalized Gradient Approximation on standard DFT (LDA CA-PZ, GGA-PBE, GGA-PBEsol, and GGA-WC) with the VCA technique and 2x2x1 supercell Hubbard U correction method, DFT+U (LDA CA-PZ+U, GGA-PBE+U, GGA-PBEsol+U, and GGA-WC+U) with U = 10.0 eV. Based on the computational calculation, the GGA-PBEsol and GGA-PBEsol+U give the best-validated results as compared to the referred experimental and theoretical studies. The lattice parameters of all samples differ by less than 5% from the previous experimental investigation.
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Saipuddin, Siti Fatimah
author_facet	Saipuddin, Siti Fatimah
author_sort	Saipuddin, Siti Fatimah
title	A study on structural and electronic properties of Ag and Sb-doped in Ba-site of YBa2Cu3O7-δ superconductor via computational method / Siti Fatimah Saipuddin
title_short	A study on structural and electronic properties of Ag and Sb-doped in Ba-site of YBa2Cu3O7-δ superconductor via computational method / Siti Fatimah Saipuddin
title_full	A study on structural and electronic properties of Ag and Sb-doped in Ba-site of YBa2Cu3O7-δ superconductor via computational method / Siti Fatimah Saipuddin
title_fullStr	A study on structural and electronic properties of Ag and Sb-doped in Ba-site of YBa2Cu3O7-δ superconductor via computational method / Siti Fatimah Saipuddin
title_full_unstemmed	A study on structural and electronic properties of Ag and Sb-doped in Ba-site of YBa2Cu3O7-δ superconductor via computational method / Siti Fatimah Saipuddin
title_sort	study on structural and electronic properties of ag and sb-doped in ba-site of yba2cu3o7-δ superconductor via computational method / siti fatimah saipuddin
granting_institution	Universiti Teknologi MARA (UiTM)
granting_department	Faculty of Applied Sciences
publishDate	2022
url	https://ir.uitm.edu.my/id/eprint/68144/2/68144.pdf
_version_	1783735759367307264

A study on structural and electronic properties of Ag and Sb-doped in Ba-site of YBa2Cu3O7-δ superconductor via computational method / Siti Fatimah Saipuddin

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